A multiscale simulation approach to metal-organic framework growth
This is to advertise a PhD position open within the Max Planck
Graduate School in Mainz, Germany to work under the supervision of Prof.
Marialore Sulpizi in collaboration with Dr. Katrin Domke on theory project on metal-organic framework growth.
Metal-organic frameworks (MOFs) are increasingly attracting
attention as versatile functional materials for sensing, catalysis,
optoelectronics and energy storage/conversion applications. Particularly
appealing is the possibility of strategic combination of metallic and
organic building blocks to create custom-tailored MOF materials with
desired structure and functionality. In order to achieve such systematic
MOF device design, fundamental understanding of the nucleation phase
and early growth stages that govern the final material properties is
urgently required.
The overall aim of the proposed PhD project is to derive a
theoretical model for electrochemically controlled MOF growth which
permits to relate the relevant tunable synthesis parameters, such as
initial structure and composition, to the resulting MOF 2D/3D structure
and chemical functionality. More specific, we aim to use a molecular
dynamics based approach where small size electronic structure
calculations will be combined with large-scale atomistic simulations
including reactive force fields (Jun. Prof. M. Sulpizi, JGU). The
simulated models will be tested against experimental data, namely
electrochemical vibrational spectroscopy (nearfield and nonlinear Raman,
infrared) and complementary in situ scanning probe techniques (STM,
AFM) (Dr. K.F. Domke, MPIP). The powerful combination of theoretical and
experimental insight will provide a unique base for the development of
strategic preparation protocols for MOFs with tailored architectures
and functionalities.
Mandatory requirements are: - master in Physics, Chemistry
or Materials Science with excellent grades - good knowledge of
Statistical Mechanics or Electronic Structure Theory; good knowledge of
modern programming and scripting languages; proficiency in spoken and
written English language. The position is set in the frame of
the Max Planck Graduate Center Mainz, so eligibility criteria need to
be met according to the school regulations (http://www.mpgc-mainz.de/
To apply please contact:
Prof. Marialore Sulpizi, Physics, JGU Mainz
Prof. Marialore Sulpizi, Physics, JGU Mainz
DEADLINE June 30th, 2015
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